2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine

C53H31N3OS — CID 155773160

About 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine

2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine (PubChem CID 155773160) has the molecular formula C53H31N3OS and a molecular weight of 762.95 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 155773160
• Molecular Formula: C53H31N3OS
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cc(-c5nc(-c6ccc7c(c6)oc6ccccc67)nc(-c6cccc7ccccc67)n5)c5ccccc5c4)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C53H31N3OS/c1-2-13-33(14-3-1)39-21-11-23-43-44-24-12-22-40(50(44)58-49(39)43)36-29-34-16-5-7-19-38(34)46(30-36)53-55-51(35-27-28-42-41-20-8-9-26-47(41)57-48(42)31-35)54-52(56-53)45-25-10-17-32-15-4-6-18-37(32)45/h1-31H/i1D,2D,3D,13D,14D
• InChIKey: QSQKPAKDUQFGGN-NDWIIPQNSA-N
• XLogP: 14.78
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine (CID 155773160) is 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cc(-c5nc(-c6ccc7c(c6)oc6ccccc67)nc(-c6cccc7ccccc67)n5)c5ccccc5c4)cccc23)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is QSQKPAKDUQFGGN-NDWIIPQNSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-13-33(14-3-1)39-21-11-23-43-44-24-12-22-40(50(44)58-49(39)43)36-29-34-16-5-7-19-38(34)46(30-36)53-55-51(35-27-28-42-41-20-8-9-26-47(41)57-48(42)31-35)54-52(56-53)45-25-10-17-32-15-4-6-18-37(32)45/h1-31H/i1D,2D,3D,13D,14D.

What are the key properties of 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine?

2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 762.95 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-naphthalen-1-yl-6-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 155773160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).